MMsINC Database Search


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MMsINC code: MMs00068305

Type: Neutral
Formula: C₁₃H₁₄F₃N₃O₄

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1cccnc1

InChI:

InChI=1/C13H14F3N3O4/c1-2-23-10(20)8-9(7-4-3-5-17-6-7)18-11(21)19-12(8,22)13(14,15)16/h3-6,8-9,22H,2H2,1H3,(H2,18,19,21)/t8-,9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2211 kcal/mol

Physical Properties
Molecular Weight: 333.266 g/mol	logS: -1.6912	SlogP: 1.3811	Reactive groups: 0

Topological Properties
Globularity: 0.260478	Sterimol/B1: 2.27987	Sterimol/B2: 3.46776	Sterimol/B3: 4.77542
Sterimol/B4: 8.03571	Sterimol/L: 12.2936

Surface and Volume Properties
Accessible surface: 489.149	Positive charged surface: 282.687	Negative charged surface: 206.462	Volume: 262.375
Hydrophobic surface: 245.821	Hydrophilic surface: 243.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.